data_4ZC # _chem_comp.id 4ZC _chem_comp.name 5-chloro-2-hydroxybenzonitrile _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H4 Cl N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-01 _chem_comp.pdbx_modified_date 2016-08-05 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 153.566 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4ZC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5CBI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 4ZC O01 O1 O 0 1 N N N 34.776 79.777 63.484 -2.537 1.455 -0.022 O01 4ZC 1 4ZC C02 C1 C 0 1 Y N N 33.901 78.954 62.803 -1.263 0.986 -0.019 C02 4ZC 2 4ZC C03 C2 C 0 1 Y N N 33.213 79.413 61.670 -0.196 1.871 -0.018 C03 4ZC 3 4ZC C04 C3 C 0 1 Y N N 32.344 78.558 60.998 1.100 1.393 -0.009 C04 4ZC 4 4ZC C05 C4 C 0 1 Y N N 32.156 77.243 61.449 1.344 0.029 -0.001 C05 4ZC 5 4ZC CL06 CL1 CL 0 0 N N N 31.114 76.206 60.622 2.979 -0.556 0.010 CL06 4ZC 6 4ZC C07 C5 C 0 1 Y N N 32.841 76.782 62.581 0.294 -0.865 -0.002 C07 4ZC 7 4ZC C08 C6 C 0 1 Y N N 33.719 77.635 63.268 -1.021 -0.395 -0.011 C08 4ZC 8 4ZC C09 C7 C 0 1 N N N 34.406 77.158 64.402 -2.116 -1.317 -0.006 C09 4ZC 9 4ZC N10 N1 N 0 1 N N N 34.958 76.750 65.345 -2.985 -2.049 -0.002 N10 4ZC 10 4ZC H1 H1 H 0 1 N N N 35.149 79.304 64.219 -2.906 1.596 0.860 H1 4ZC 11 4ZC H2 H2 H 0 1 N N N 33.357 80.425 61.321 -0.378 2.935 -0.024 H2 4ZC 12 4ZC H3 H3 H 0 1 N N N 31.812 78.909 60.126 1.928 2.087 -0.009 H3 4ZC 13 4ZC H4 H4 H 0 1 N N N 32.693 75.769 62.925 0.488 -1.928 0.004 H4 4ZC 14 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 4ZC CL06 C05 SING N N 1 4ZC C04 C05 DOUB Y N 2 4ZC C04 C03 SING Y N 3 4ZC C05 C07 SING Y N 4 4ZC C03 C02 DOUB Y N 5 4ZC C07 C08 DOUB Y N 6 4ZC C02 C08 SING Y N 7 4ZC C02 O01 SING N N 8 4ZC C08 C09 SING N N 9 4ZC C09 N10 TRIP N N 10 4ZC O01 H1 SING N N 11 4ZC C03 H2 SING N N 12 4ZC C04 H3 SING N N 13 4ZC C07 H4 SING N N 14 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 4ZC SMILES ACDLabs 12.01 "Oc1c(cc(cc1)Cl)C#N" 4ZC InChI InChI 1.03 "InChI=1S/C7H4ClNO/c8-6-1-2-7(10)5(3-6)4-9/h1-3,10H" 4ZC InChIKey InChI 1.03 XWQDMIXVAYAZGB-UHFFFAOYSA-N 4ZC SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(Cl)cc1C#N" 4ZC SMILES CACTVS 3.385 "Oc1ccc(Cl)cc1C#N" 4ZC SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1Cl)C#N)O" 4ZC SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1Cl)C#N)O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 4ZC "SYSTEMATIC NAME" ACDLabs 12.01 5-chloro-2-hydroxybenzonitrile 4ZC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 5-chloranyl-2-oxidanyl-benzenecarbonitrile # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4ZC "Create component" 2015-07-01 RCSB 4ZC "Initial release" 2016-08-10 RCSB #